Molecule

ID:97457

General Information
Structure
Molecular Formula
C₈H₉ClFNO
Molecular Mass
189.6145632
Exact Mass
189.03566981
Charge
0
InChI
InChI=1S/C8H8FNO.ClH/c9-7-3-1-2-6(4-7)8(11)5-10;/h1-4H,5,10H2;1H
InChIKey
XMPKWGFAPGELLM-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1cccc(c1)F.Cl
Isomeric Smiles
O=C(c1cc(ccc1)F)CN.Cl
Calculated Properties
JChem
Acid pKa
18.031797
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0018743
LogD (pH = 7.4)
0.5102086
Log P
0.7494654
Molar Refractivity
40.0369
Polarizability
15.260746
Polar Surface Area
43.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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